Energy-consistent pseudopotentials for the 5d elements-benchmark calculations for oxides, nitrides, and Pt2

Journal of Physical Chemistry A

Volumn 113, Issue 45, 2009, Pages 12478-12484

  Spohn, Benjamin ^a   Goll, Erich ^a   Stoll, Hermann ^a   Figgen, Detlev ^b   Peterson, Kirk A ^c  

^a UNIVERSITY OF STUTTGART   (Germany)

^b MASSEY UNIVERSITY   (New Zealand)

^c WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC VALENCE; BASIS SETS; BENCHMARK CALCULATIONS; COUPLED CLUSTERS; DIATOMICS; DIRAC-HARTREE-FOCK CALCULATIONS; HARMONIC VIBRATIONAL FREQUENCIES; MULTI REFERENCE CONFIGURATION INTERACTIONS; MULTICONFIGURATION; PSEUDO-POTENTIAL ERRORS; PSEUDOPOTENTIALS; RELATIVISTIC ENERGY; SPECTROSCOPIC CONSTANTS; VIBRATIONAL FREQUENCIES;

ATOMIC SPECTROSCOPY; BOND LENGTH; ERRORS; GROUND STATE; HAFNIUM COMPOUNDS; NITRIDES; PLATINUM; SULFUR COMPOUNDS; TIME VARYING SYSTEMS;

PLATINUM COMPOUNDS;

EID: 70449449468     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903543f     Document Type: Article

References (43)

1. Dolg, M. In Relativistic Electronic Structure Theory-Fundamentals, Theoretical and Computational Chemistry; Schwerdtfeger, P., Ed.; Elsevier: Amsterdam, 2003; Vol.11.
2. Pyykkö, P.; Stoll, H. In R.S.C. Specialist Periodical Reports: Chemical Modelling, Applications and Theory; Hinchliffe, A., Ed.; RSC: London, 2000, Vol.1.
3. Stoll, H.; Metz, B.; Dolg, M. J. Comput. Chem. 2002, 23, 767.
4. Peterson, K. A.; Figgen, D.; Dolg, M.; Stoll, H. J. Chem. Phys. 2007, 126, 124101.
5. Figgen, D.; Peterson, K. A.; Dolg, M.; Stoll, H. J. Chem. Phys., 2009, 130, 164108.
6. Dolg, M.; Stoll, H.; Preuss, H.; Pitzer, R. M. J. Phys. Chem. 1993, 97 5852
7. Peterson, K. A. J. Chem. Phys. 2003, 119, 11099.
8. Lesarri, A.; Suenram, R. D.; Brugh, D. J. Chem. Phys. 2002, 117, 9651.
9. Ram, R. S.; Bernath, P. F. J. Mol Spectrosc. 1998, 191, 125.
10. Ram, R. S.; Liévin, J.; Li, G.; Hirao, T.; Bernath, P. F. Chem Phys. Lett. 2001, 343, 437.
11. Ram, R. S.; Bernath, P. F.; Balfour, W. J.; Cao, J.; Qian, C. X. W.; Rixon, S. J. J. Mol Spectrosc. 1994, 168, 350.
12. Ram, R. S.; Liévin, J.; Bernath, P. F. J. Chem. Phys. 1999, 111, 3449.
13. Ram, R. S.; Bernath, P. F. J. Mol. Spectrosc. 1999, 193, 363.
14. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
15. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
16. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 156, 479.
17. Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
18. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
19. Erratum: J. Chem. Phys. 2000, 112, 3106.
20. Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321.
21. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053.
22. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259.
23. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
24. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
25. Langhoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61.
26. MRCC, a string-based quantum chemical program suite written by Kállay, M. See http://mrcc.hu. See also Kállay, M.; Surjan, P. R. J. Chem. Phys. 2001, 115, 2945.
27. Kállay, M.; Szalay, P. G.; Surjan, P. R. J. Chem. Phys. 2002, 117, 980.
28. Hess, B. A. Phys. Rev. A 1986, 33, 3742.
29. Wolf, A.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 9215.
30. MOLPRO, version 2008.1, a package of ab initio programs: Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; and others; see http://www.molpro.net.
31. Nicklass, A.; Stoll, H. Mol. Phys. 1995, 86, 317.
32. Moore, C. E. Atomic Energy Levels; Circular 467; National Bureau of Standards: Washington, DC, 1958; Vol.3.
33. Ram, R. S.; Liévin, J.; Bernath, P. F. J. Mol. Spectrosc. 1999, 197, 133.
34. Faegri, K., Jr.; Visscher, L. Theor. Chem. Ace 2001, 105, 265.
35. Visser, O.; Visscher, L.; Aerts, P. J. C. Theor. Chem. Acc. 1992, 87, 405.
36. Pedley, J. B.; Marshall, E. M. J. Phys. Chem. Ref. Data 1984, 12, 967.
37. Blagojevic, V.; Koyanagi, G. K.; Lavrov, V. V.; Orlova, G.; Bohme, D. K. Chem. Phys. Lett. 2004, 389, 303.
38. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J. Chem. Phys. 1997, 106, 9639.
39. Figgen, D.; Peterson, K. A.; Stoll, H. J. Chem. Phys. 2008, 128, 034110.
40. Fabbi, J. C.; Langenberg, J. D.; Costello, Q. D.; Morse, M. D.; Karlsson, L. J. Chem. Phys. 2001, 115, 7543.
41. Airóla, M. B.; Morse, M. D. J. Chem. Phys. 2002, 116, 1313.
42. Balasubramanian, K. J. Chem. Phys. 1987, 87, 6573.
43. Anton, J.; Jacob, T.; Fricke, B.; Engel, E. Phys. Rev. Lett. 2002, 89, 213001.